2-[16,17-bis(4-methoxyphenyl)-7-[2-tri(propan-2-yl)silylethynyl]-21,22,23,24-tetrazapentacyclo[16.2.1.12,5.18,11.112,15]tetracosa-1,3,5,7,9,11(23),12,14,16,18(21),19-undecaen-6-yl]ethynyl-tri(propan-2-yl)silane

C56H66N4O2Si2 — CID 177439977

About 2-[16,17-bis(4-methoxyphenyl)-7-[2-tri(propan-2-yl)silylethynyl]-21,22,23,24-tetrazapentacyclo[16.2.1.12,5.18,11.112,15]tetracosa-1,3,5,7,9,11(23),12,14,16,18(21),19-undecaen-6-yl]ethynyl-tri(propan-2-yl)silane

2-[16,17-bis(4-methoxyphenyl)-7-[2-tri(propan-2-yl)silylethynyl]-21,22,23,24-tetrazapentacyclo[16.2.1.12,5.18,11.112,15]tetracosa-1,3,5,7,9,11(23),12,14,16,18(21),19-undecaen-6-yl]ethynyl-tri(propan-2-yl)silane (PubChem CID 177439977) has the molecular formula C56H66N4O2Si2 and a molecular weight of 883.34 g/mol. Its IUPAC name is 2-[16,17-bis(4-methoxyphenyl)-7-[2-tri(propan-2-yl)silylethynyl]-21,22,23,24-tetrazapentacyclo[16.2.1.12,5.18,11.112,15]tetracosa-1,3,5,7,9,11(23),12,14,16,18(21),19-undecaen-6-yl]ethynyl-tri(propan-2-yl)silane.

Molecular Properties

• Compound Name: 2-[16,17-bis(4-methoxyphenyl)-7-[2-tri(propan-2-yl)silylethynyl]-21,22,23,24-tetrazapentacyclo[16.2.1.12,5.18,11.112,15]tetracosa-1,3,5,7,9,11(23),12,14,16,18(21),19-undecaen-6-yl]ethynyl-tri(propan-2-yl)silane
• PubChem CID: 177439977
• Molecular Formula: C56H66N4O2Si2
• Molecular Weight: 883.34 g/mol
• Exact Mass: 882.47
• IUPAC Name: 2-[16,17-bis(4-methoxyphenyl)-7-[2-tri(propan-2-yl)silylethynyl]-21,22,23,24-tetrazapentacyclo[16.2.1.12,5.18,11.112,15]tetracosa-1,3,5,7,9,11(23),12,14,16,18(21),19-undecaen-6-yl]ethynyl-tri(propan-2-yl)silane
• SMILES: COc1ccc(-c2c3nc(c4ccc([nH]4)c(C#C[Si](C(C)C)(C(C)C)C(C)C)c(C#C[Si](C(C)C)(C(C)C)C(C)C)c4nc(c5ccc([nH]5)c2-c2ccc(OC)cc2)C=C4)C=C3)cc1
• InChI: InChI=1S/C56H66N4O2Si2/c1-35(2)63(36(3)4,37(5)6)33-31-45-46(32-34-64(38(7)8,39(9)10)40(11)12)48-24-26-50(58-48)52-28-30-54(60-52)56(42-17-21-44(62-14)22-18-42)55(41-15-19-43(61-13)20-16-41)53-29-27-51(59-53)49-25-23-47(45)57-49/h15-30,35-40,57,60H,1-14H3/b46-45-,47-45-,48-46-,51-49-,52-50-,55-53-,56-54-,56-55-
• InChIKey: KWYXWFLUHZWFRW-SNOLQMJASA-N
• XLogP: 15.15
• TPSA: 75.82 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 4
• Rotatable Bonds: 10
• Heavy Atoms: 64
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	883.34
LogP ≤ 5	15.15
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	4

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'heavy_metal', 'substructure': 'N/A'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 2-[16,17-bis(4-methoxyphenyl)-7-[2-tri(propan-2-yl)silylethynyl]-21,22,23,24-tetrazapentacyclo[16.2.1.12,5.18,11.112,15]tetracosa-1,3,5,7,9,11(23),12,14,16,18(21),19-undecaen-6-yl]ethynyl-tri(propan-2-yl)silane?

The IUPAC name of 2-[16,17-bis(4-methoxyphenyl)-7-[2-tri(propan-2-yl)silylethynyl]-21,22,23,24-tetrazapentacyclo[16.2.1.12,5.18,11.112,15]tetracosa-1,3,5,7,9,11(23),12,14,16,18(21),19-undecaen-6-yl]ethynyl-tri(propan-2-yl)silane (CID 177439977) is 2-[16,17-bis(4-methoxyphenyl)-7-[2-tri(propan-2-yl)silylethynyl]-21,22,23,24-tetrazapentacyclo[16.2.1.12,5.18,11.112,15]tetracosa-1,3,5,7,9,11(23),12,14,16,18(21),19-undecaen-6-yl]ethynyl-tri(propan-2-yl)silane.

What is the SMILES notation for 2-[16,17-bis(4-methoxyphenyl)-7-[2-tri(propan-2-yl)silylethynyl]-21,22,23,24-tetrazapentacyclo[16.2.1.12,5.18,11.112,15]tetracosa-1,3,5,7,9,11(23),12,14,16,18(21),19-undecaen-6-yl]ethynyl-tri(propan-2-yl)silane?

The canonical SMILES for 2-[16,17-bis(4-methoxyphenyl)-7-[2-tri(propan-2-yl)silylethynyl]-21,22,23,24-tetrazapentacyclo[16.2.1.12,5.18,11.112,15]tetracosa-1,3,5,7,9,11(23),12,14,16,18(21),19-undecaen-6-yl]ethynyl-tri(propan-2-yl)silane is COc1ccc(-c2c3nc(c4ccc([nH]4)c(C#C[Si](C(C)C)(C(C)C)C(C)C)c(C#C[Si](C(C)C)(C(C)C)C(C)C)c4nc(c5ccc([nH]5)c2-c2ccc(OC)cc2)C=C4)C=C3)cc1.

What is the InChIKey of 2-[16,17-bis(4-methoxyphenyl)-7-[2-tri(propan-2-yl)silylethynyl]-21,22,23,24-tetrazapentacyclo[16.2.1.12,5.18,11.112,15]tetracosa-1,3,5,7,9,11(23),12,14,16,18(21),19-undecaen-6-yl]ethynyl-tri(propan-2-yl)silane?

The InChIKey is KWYXWFLUHZWFRW-SNOLQMJASA-N. The full InChI is InChI=1S/C56H66N4O2Si2/c1-35(2)63(36(3)4,37(5)6)33-31-45-46(32-34-64(38(7)8,39(9)10)40(11)12)48-24-26-50(58-48)52-28-30-54(60-52)56(42-17-21-44(62-14)22-18-42)55(41-15-19-43(61-13)20-16-41)53-29-27-51(59-53)49-25-23-47(45)57-49/h15-30,35-40,57,60H,1-14H3/b46-45-,47-45-,48-46-,51-49-,52-50-,55-53-,56-54-,56-55-.

What are the key properties of 2-[16,17-bis(4-methoxyphenyl)-7-[2-tri(propan-2-yl)silylethynyl]-21,22,23,24-tetrazapentacyclo[16.2.1.12,5.18,11.112,15]tetracosa-1,3,5,7,9,11(23),12,14,16,18(21),19-undecaen-6-yl]ethynyl-tri(propan-2-yl)silane?

2-[16,17-bis(4-methoxyphenyl)-7-[2-tri(propan-2-yl)silylethynyl]-21,22,23,24-tetrazapentacyclo[16.2.1.12,5.18,11.112,15]tetracosa-1,3,5,7,9,11(23),12,14,16,18(21),19-undecaen-6-yl]ethynyl-tri(propan-2-yl)silane has a molecular weight of 883.34 g/mol, XLogP of 15.15, 10 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[16,17-bis(4-methoxyphenyl)-7-[2-tri(propan-2-yl)silylethynyl]-21,22,23,24-tetrazapentacyclo[16.2.1.12,5.18,11.112,15]tetracosa-1,3,5,7,9,11(23),12,14,16,18(21),19-undecaen-6-yl]ethynyl-tri(propan-2-yl)silane is sourced from PubChem (CID 177439977), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).